Molecule card · MolClass #32769
14742878
14742878: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 14742878Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32769
- InChIKey
- USWLXUDNTHRBHJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc(Nc2nnnn2(c1ccccc1))n(n3)c4ccccc4
- Standard InChI
- InChI=1S/C17H15N7/c1-13-12-16(23(20-13)14-8-4-2-5-9-14)18-17-19-21-22-24(17)15-10-6-3-7-11-15/h2-12H,1H3,(H,18,19,22)
- Stored Murcko scaffold
- n1nc(Nc2ccnn2-c3ccccc3)n(n1)-c4ccccc4
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.349 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.294
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 14742878